Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA3274635
Max Phase: Preclinical
Molecular Formula: C13H14N2O3S
Molecular Weight: 278.33
Molecule Type: Small molecule
Associated Items:
ID: ALA3274635
Max Phase: Preclinical
Molecular Formula: C13H14N2O3S
Molecular Weight: 278.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1ccnc1SCCOc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C13H14N2O3S/c1-15-7-6-14-13(15)19-9-8-18-11-4-2-10(3-5-11)12(16)17/h2-7H,8-9H2,1H3,(H,16,17)
Standard InChI Key: NMFNSUJGIXPBID-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 278.33 | Molecular Weight (Monoisotopic): 278.0725 | AlogP: 2.29 | #Rotatable Bonds: 6 |
Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 4.28 | CX Basic pKa: 5.11 | CX LogP: 1.51 | CX LogD: -0.42 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: -1.80 |
1. Tweit RC, Muir RD, Ziecina S.. (1977) Nitroimidazoles with antibacterial activity against Neisseria gonorrhoeae., 20 (12): [PMID:412966] [10.1021/jm00222a036] |
Source(1):